| Ingredient Name | Koaburaside |
| Pubchem CID | 5318820 |
| Iupac name | (2S,3R,4S,5S,6R)-2-(4-hydroxy-3,5-dimethoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol |
| Molecular Formula | C14H20O9 |
| Molecular Weight | 332.3 |
| Isomeric smiles | COC1=CC(=CC(=C1O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| InChI | InChI=1S/C14H20O9/c1-20-7-3-6(4-8(21-2)10(7)16)22-14-13(19)12(18)11(17)9(5-15)23-14/h3-4,9,11-19H,5H2,1-2H3/t9-,11-,12+,13-,14-/m1/s1 |
| InChIKey | SWHCKWOYUSDWOF-RGCYKPLRSA-N |
| External Database Links | HERB2.0: HBIN032217 SymMap: SMIT16189 TCM-ID: TCMC4681 TCMSID: 15256 ChEMBL: CHEMBL513117 |
| nHA(Number of hydrogen bond acceptors) | 9 |
| nHD(Number of hydrogen bond donors) | 5 |
| nRot(Number of rotatable bonds) | 5 |
| nRing(Number of rings) | 2 |
| MaxRing(Number of atoms in the biggest ring) | 6 |
| nHet(Number of heteroatoms) | 9 |
| nRig(Number of rigid bonds) | 12 |
| Flexibility | 0.417 |
| Stereo Centers(Number of stereocenters) | 5 |
| TPSA(Topological polar surface area) | 138.07 |
| logS(The logarithm of aqueous solubility value) | -0.83 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | -0.624 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | -0.344 |
| Quantitative Estimate of Drug-likeness | 0.44 |
| Synthetic accessibility score | 3.497 |
| Natural Product-likeness score | 1.866 |
| Lipinski Rule | Accepted |
| GSK Rule | Accepted |
| Golden Triangle | Accepted |
| Caco-2 Permeability | -6.106 |
| MDCK Permeability | 5.78E-05 |
| Pgp-substrate | 0.274 |
| HIA(human intestinal absorption) | 0.719 |
| F20%(20% Oral Bioavailability) | 0.005 |
| F30%(30% Oral Bioavailability) | 0.809 |
| PPB(Plasma protein binding) | 44.27% |
| VD(Volume Distribution) | 0.505 |
| BBB Penetration(Blood brain barrier penetration) | 0.449 |
| B3 Penetration(Blood brain barrier penetration) | Non-Permeable |
| Fu(The fraction unbound in plasms) | 27.40% |
| CYP1A2 inhibitor | 0.04 |
| CYP1A2 substrate | 0.589 |
| CYP2C19 inhibitor | 0.012 |
| CYP2C19 substrate | 0.808 |
| CYP2C9 inhibitor | 0.001 |
| CYP2C9 substrate | 0.308 |
| CYP2D6 inhibitor | 0.011 |
| CYP2D6 substrate | 0.365 |
| CYP3A4 inhibitor | 0.004 |
| CYP3A4 substrate | 0.033 |
| CL(The clearance of a drug) | 4.384 |
| T1/2 | 0.898 |
| NonBiodegradable Rule | 1 |
| Pfizer Rule | Accepted |
| SR-MMP | 0.075 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.008 |
| IGC50 | 1.888 |
| LC50FM | 1.901 |
| LC50DM | 3.955 |
| NR-AR(Androgen receptor) | 0.115 |
| NR-AR-LBD(Androgen receptor) | 0.311 |
| NR-Aromatase | 0.216 |
| NR-ER(Estrogen receptor) | 0.159 |
| NR-ER-LBD(Estrogen receptor) | 0.023 |
| Skin Sensitization Rule | 6 |
| Skin Sensitization | 0.7 |
| Acute Toxicity Rule | 2 |
| Rat Oral Acute Toxicity | 0.008 |
| hERG Blockers | 0.171 |
| H-HT(The human hepatotoxicity) | 0.179 |
| DILI(Drug-induced liver injury) | 0.043 |
| Eye Corrosion | 0.011 |
| Eye Irritation | 0.118 |
| Respiratory Toxicity | 0.045 |
| AMES Toxicity | 0.172 |
| Carcinogencity | 0.1 |
| SR-ARE(Antioxidant Response Element) | 0.096 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.022 |
| SR-p53 | 0.394 |